2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H25N3O5S2 — CID 74526197

IUPAC2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(C)cc3C)C(=O)N2)cc1
InChIInChI=1S/C21H25N3O5S2/c1-13-4-9-17(14(2)10-13)31(27,28)18-11-22-21(24-20(18)26)30-12-19(25)23-15-5-7-16(29-3)8-6-15/h4-10,18,21-22H,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyTYFLGTPHFNILCW-UHFFFAOYSA-N
MW463.58 g/mol
LogP1.83
Rot. Bonds7

About 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide

2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 74526197) has the molecular formula C21H25N3O5S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID74526197
Molecular FormulaC21H25N3O5S2
Molecular Weight463.58 g/mol
Exact Mass463.12
IUPAC Name2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(C)cc3C)C(=O)N2)cc1
InChIInChI=1S/C21H25N3O5S2/c1-13-4-9-17(14(2)10-13)31(27,28)18-11-22-21(24-20(18)26)30-12-19(25)23-15-5-7-16(29-3)8-6-15/h4-10,18,21-22H,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyTYFLGTPHFNILCW-UHFFFAOYSA-N
XLogP1.83
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-(2-chloro-4-methylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74532715
ethyl 4-[[2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetyl]amino]benzoate
CID 75551069
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 73452725
N-(3-acetylphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74527143
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74531837
2-[[5-(3,4-dimethoxyphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 74531971
N-(4-methoxyphenyl)-2-[(5-oxo-1,2,4-triazinan-3-yl)sulfanyl]acetamide
CID 78305586
2-[[5-(4-ethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-phenylacetamide
CID 73450864
2-[(6-benzyl-5-oxo-1,2,4-triazinan-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 78458113
N-(5-chloro-2-methylphenyl)-2-[[5-(4-ethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 74609855
2-[[5-(4-bromophenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 73340569
2-[[5-(benzenesulfonyl)-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 73453126

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 74526197) is 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSC2NCC(S(=O)(=O)c3ccc(C)cc3C)C(=O)N2)cc1.
What is the InChIKey of 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is TYFLGTPHFNILCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S2/c1-13-4-9-17(14(2)10-13)31(27,28)18-11-22-21(24-20(18)26)30-12-19(25)23-15-5-7-16(29-3)8-6-15/h4-10,18,21-22H,11-12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 463.58 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-dimethylphenyl)sulfonyl-4-oxo-1,3-diazinan-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 74526197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).